Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:15:30 UTC |
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Update Date | 2016-11-09 01:18:54 UTC |
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Accession Number | CHEM029579 |
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Identification |
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Common Name | beta-Citraurinene |
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Class | Small Molecule |
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Description | beta-Citraurinene is found in citrus. beta-Citraurinene is a constituent of citrus peel |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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b-Citraurinene | Generator | Β-citraurinene | Generator | 8'-apo-b-Caroten-3-ol | HMDB |
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Chemical Formula | C30H42O |
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Average Molecular Mass | 418.654 g/mol |
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Monoisotopic Mass | 418.324 g/mol |
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CAS Registry Number | 58947-97-0 |
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IUPAC Name | 3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]cyclohex-3-en-1-ol |
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Traditional Name | 3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]cyclohex-3-en-1-ol |
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SMILES | CC(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C |
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InChI Identifier | InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14-,25-15+,26-18- |
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InChI Key | GKMHSJYLRXLVRG-BIIAHISDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2009700000-1334b8291bf31bbcb790 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-004i-5202900000-c616ff5a6c36d3923ed7 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-0441900000-88d4b48dc056d9bb4812 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029t-0961100000-fd0fe12db349cdd317f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1009-4974000000-5a6d28fb65e4d3f34a79 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0001900000-2116b93c9c8c7da8b8af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0005900000-402726d8398dca6a22ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2975500000-da0a6034ccf29cfd9cba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0110900000-e1144838f4feab4bc2a0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-1906600000-872504d9fe2a6662fc13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0hgy-5859200000-b15f291e7cfdd5b57a3b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0i01-0349300000-fd2074d3376089a3f513 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-6339000000-7fd9bb265276e3c6a6b7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fc9-2910000000-c6113c01b62d1b55e143 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0035686 |
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FooDB ID | FDB014403 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 35013996 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131751848 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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